MassBank Record: EA009710



 Flusilazole; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA009710
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 97

CH$NAME: Flusilazole CH$NAME: bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H15F2N3Si CH$EXACT_MASS: 315.0998 CH$SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: PUBCHEM CID:73675 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 66326
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 316.1073 MS$FOCUSED_ION: PRECURSOR_M/Z 316.1076 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-014i-0920000000-5b2e4b165d17b68e5208 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.0103 CH5OSi+ 1 61.0104 -2.26 77.0385 C6H5+ 2 77.0386 -0.47 79.001 CH4FOSi+ 1 79.001 -0.58 79.0543 C6H7+ 2 79.0542 0.67 80.9966 CH3F2Si+ 1 80.9967 -0.61 91.0542 C7H7+ 2 91.0542 -0.84 95.049 CH6FN3O+ 2 95.0489 1.04 99.0071 CH5F2OSi+ 1 99.0072 -0.95 103.054 C3H6FN3+ 2 103.054 -0.16 105.0447 C6H5N2+ 1 105.0447 -0.71 105.0698 C8H9+ 2 105.0699 -0.83 109.0444 C2H5F2N3+ 2 109.0446 -1.79 125.0217 C6H6FSi+ 2 125.0217 -0.49 128.062 C10H8+ 2 128.0621 -0.48 131.0603 C8H7N2+ 1 131.0604 -0.42 141.0165 CH5F2N3OSi+ 2 141.0164 0.31 141.0698 C11H9+ 2 141.0699 -0.26 149.0417 C8H9OSi+ 2 149.0417 -0.32 151.0373 C8H8FSi+ 2 151.0374 -0.87 152.062 C12H8+ 2 152.0621 -0.47 153.0698 C7H8FN3+ 2 153.0697 0.54 155.0855 C12H11+ 2 155.0855 -0.43 157.0278 C7H7F2Si+ 1 157.028 -0.76 165.0699 C13H9+ 2 165.0699 -0.16 166.0776 C8H9FN3+ 2 166.0775 0.59 167.0324 C8H8FOSi+ 2 167.0323 0.68 169.0478 C3H9F2N3OSi+ 2 169.0477 0.55 171.0435 C8H9F2Si+ 1 171.0436 -0.93 178.0775 C9H9FN3+ 2 178.0775 0.21 179.0854 C14H11+ 2 179.0855 -0.48 181.0759 C12H9N2+ 1 181.076 -0.8 181.1014 C14H13+ 2 181.1012 1.45 183.0601 C8H7F2N3+ 2 183.0603 -0.79 185.0759 C8H9F2N3+ 2 185.0759 0.19 193.0759 C13H9N2+ 1 193.076 -0.7 199.0374 C12H8FSi+ 2 199.0374 -0.01 201.0736 C12H13OSi+ 2 201.073 2.94 217.0283 C12H7F2Si+ 1 217.028 1.38 217.0475 C15H9Si+ 2 217.0468 3.39 219.0433 C12H9F2Si+ 1 219.0436 -1.28 220.0696 C10H11FN3Si+ 2 220.0701 -2.17 227.0685 C9H11F2N3Si+ 2 227.0685 0.3 232.0513 C13H10F2Si+ 1 232.0514 -0.41 235.0385 C15H8FSi+ 1 235.0374 4.59 237.0537 C15H10FSi+ 2 237.053 2.86 245.0593 C14H11F2Si+ 1 245.0593 0.12 245.0788 C12H12FN3Si+ 1 245.0779 3.66 247.0746 C14H13F2Si+ 1 247.0749 -1.09 249.0538 C16H10FSi+ 2 249.053 2.93 265.0854 C12H13F2N3Si+ 1 265.0841 4.82 316.1074 C16H16F2N3Si+ 1 316.1076 -0.62 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 61.0103 13913.9 3 77.0385 389970.5 103 79.001 233836 62 79.0543 19737.2 5 80.9966 109636 29 91.0542 126901.6 33 95.049 29178.2 7 99.0071 72520.5 19 103.054 37427 9 105.0447 86974.7 23 105.0698 252742.5 67 109.0444 33116 8 125.0217 28628.5 7 128.062 25286.9 6 131.0603 24922.2 6 141.0165 131444.2 34 141.0698 127073.9 33 149.0417 32340.4 8 151.0373 295342 78 152.062 171080.1 45 153.0698 174220.3 46 155.0855 26268.6 6 157.0278 100198.1 26 165.0699 3758830 999 166.0776 873908 232 167.0324 16881.6 4 169.0478 2011152.3 534 171.0435 336452 89 178.0775 58183.8 15 179.0854 129355.4 34 181.0759 50874 13 181.1014 35837.2 9 183.0601 142955.9 37 185.0759 720297.7 191 193.0759 60139.9 15 199.0374 49106.4 13 201.0736 21041 5 217.0283 12119.1 3 217.0475 89991.3 23 219.0433 440313.7 117 220.0696 30448.7 8 227.0685 167392.9 44 232.0513 76531.9 20 235.0385 36873.8 9 237.0537 81009.5 21 245.0593 32087.5 8 245.0788 102838.1 27 247.0746 1147776.5 305 249.0538 29557.8 7 265.0854 67975.6 18 316.1074 270356.7 71 //